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Compound Detail

CHEMBL256570

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Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256570
Phase Preclinical
Structure Type MOL
InChI Key TWWKXZDIDHDHRF-UHFFFAOYSA-N
9
Targets
22
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.21
ALogP
5
HBA
2
HBD
54.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5
MW 327.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.63

Activity Summary

IC50 22 meas. best 9.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.45 8.9 0.4 3
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 9.0 9.0 1.0 2
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.0 7.3467 1.0 3
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.45 8.45 3.6 2
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.98 6.98 104.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.83 6.83 148.0 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.89 5.89 1280.0 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 5.71 5.71 1940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.356 nM 9.45 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.356 nM 9.45 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 1.0 nM 9.0 Inhibition of IRAK4 18501603
Cyclin-dependent kinase 7/ cyclin H IC50 = 0.996 nM 9.0 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 0.996 nM 9.0 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Platelet-derived growth factor receptor beta IC50 = 3.57 nM 8.45 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Platelet-derived growth factor receptor beta IC50 = 3.57 nM 8.45 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 16.0 nM 7.8 AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... -
Unchecked IC50 = 16.0 nM 7.8 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Unchecked IC50 = 16.0 nM 7.8 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Tyrosine-protein kinase Blk IC50 = 104.0 nM 6.98 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Tyrosine-protein kinase Blk IC50 = 104.0 nM 6.98 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Tyrosine-protein kinase Lck IC50 = 148.0 nM 6.83 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Tyrosine-protein kinase Lck IC50 = 148.0 nM 6.83 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 299.0 nM 6.52 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 299.0 nM 6.52 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1280.0 nM 5.89 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1280.0 nM 5.89 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 1 IC50 = 1940.0 nM 5.71 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Interleukin-1 receptor-associated kinase 1 IC50 = 1940.0 nM 5.71 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -

Literature References

PubMed DOI Target Context # Activities
18501603 10.1016/j.bmcl.2008.04.042 Interleukin-1 receptor-associated kinase 4 1

Data from ChEMBL 36 via Core Engine